On Feb 8, 2017, at 4:53 AM, Dominik Gresch <greschd@phys.ethz.ch> wrote:

Dear Wei Li,

The python version on which you installed Z2Pack (3.5.2) is probably not the same as you are using to run the script. Since it seems you are using a virtualenv (py35) when running Python from the command line, you should make sure the same virtualenv is also active in your job (i.e., "source py35/bin/activate" in your script).

Best regards,

Dominik Gresch

On 08.02.2017 10:31, Wei Li wrote:

Dear Z2pack team,

I have complied Wannier90 1.2 on top of VASP, and then I downloaded and installed z2pack like below:

(py35) [verali@farber input]$ python

Python 3.5.2 |Anaconda 4.2.0 (64-bit)| (default, Jul  2 2016, 17:53:06) 

[GCC 4.4.7 20120313 (Red Hat 4.4.7-1)] on linux

Type "help", "copyright", "credits" or "license" for more information.

>>> import z2pack

>>> z2pack.__version__

'2.0.3'

>>> 

I think this means I have successfully installed z2pack, right?

But when I run run.py script, it had the error:

  File "run.py", line 14, in <module>

Traceback (most recent call last):

  File "run.py", line 14, in <module>

    import z2pack

ImportError: No module named z2pack

Traceback (most recent call last):

  File "run.py", line 14, in <module>

Below is my job file:

vpkg_require intel/2015.3.187

vpkg_require openmpi/1.8.5

#$ -pe mpi 40 

#$ -l m_mem_free=3G

#$ -l h_cpu=09:00:00

##$ -l exclusive=1

MY_EXE="/home/work/mtg/users/bin/vasp_ncl"

MY_EXE_ARGS=()

#

# Uncomment to enable lots of additional information as OpenMPI executes

# your job:

#

#SHOW_MPI_DEBUGGING=YES

##

## You should NOT need to change anything after this comment.

##

OPENMPI_FLAGS="--display-map --mca btl ^openib --mca oob_tcp_if_exclude lo,ib0 --mca btl_tcp_if_exclude lo,ib0"

if [ "${WANT_CPU_AFFINITY:-NO}" = "YES" ]; then

  OPENMPI_FLAGS="${OPENMPI_FLAGS} --bind-to core"

fi

if [ "${WANT_NPROC:-0}" -gt 0 ]; then

  OPENMPI_FLAGS="${OPENMPI_FLAGS} --np ${WANT_NPROC} --map-by node"

fi

if [ "${SHOW_MPI_DEBUGGING:-NO}" = "YES" ]; then

  OPENMPI_FLAGS="${OPENMPI_FLAGS} --debug-devel --debug-daemons --display-devel-map --display-devel-allocation --mca mca_verbose 1 --mca coll_base_verbose 1 --mca ras_base_verbose 1 --mca ras_gridengine_debug 1 --mca ras_gridengine_verbose 1 --mca btl_base_verbose 1 --mca mtl_base_verbose 1 --mca plm_base_verbose 1 --mca pls_rsh_debug 1"

  if [ "${WANT_CPU_AFFINITY:-NO}" = "YES" ]; then

    OPENMPI_FLAGS="${OPENMPI_FLAGS} --report-bindings"

  fi

fi

echo "GridEngine parameters:"

echo "  mpirun        = "`which mpirun`

echo "  nhosts        = $NHOSTS”

echo "  nproc         = $NSLOTS"

echo "  executable    = $MY_EXE"

echo "  MPI flags     = $OPENMPI_FLAGS"

echo "-- begin OPENMPI run -- on "

mpirun ${OPENMPI_FLAGS} python run.py

echo "-- end OPENMPI run -- on “

Pls help to advise how can I solve this problem.

Thanks in advance.

Wei Li

Ph.D student 

University of Delaware